NAV

L-756423

Identification

Generic Name
L-756423
DrugBank Accession Number
DB02009
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 652.836
Monoisotopic: 652.362470662
Chemical Formula
C39H48N4O5
Synonyms
Not Available
External IDs
  • L 756423
  • L-756,423
  • L-756423
  • MK 944a
  • MK-944a
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
862SGU1BRL
CAS number
216863-66-0
InChI Key
AOMZDQMIOCTPQP-CFSTZTOESA-N
InChI
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36?/m1/s1
IUPAC Name
(2S)-4-[(1-benzofuran-2-yl)methyl]-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC3=C(O2)C=CC=C3)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)NC1[C@H](O)CC2=C1C=CC=C2

References

General References
Not Available
PubChem Compound
5481481
PubChem Substance
46508445
ChemSpider
4589714
BindingDB
50109714
ChEMBL
CHEMBL151663
ZINC
ZINC000024447427
PDBe Ligand
L75
PDB Entries
1c70

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1
2SuspendedTreatmentHuman Immunodeficiency Virus (HIV) Infections1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0309 mg/mLALOGPS
logP4.3ALOGPS
logP4.11Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.01Chemaxon
pKa (Strongest Basic)7.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area118.28 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity186.77 m3·mol-1Chemaxon
Polarizability72.8 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7954
Blood Brain Barrier-0.9884
Caco-2 permeable-0.7963
P-glycoprotein substrateSubstrate0.9119
P-glycoprotein inhibitor IInhibitor0.8072
P-glycoprotein inhibitor IINon-inhibitor0.5191
Renal organic cation transporterNon-inhibitor0.8596
CYP450 2C9 substrateNon-substrate0.7888
CYP450 2D6 substrateSubstrate0.7316
CYP450 3A4 substrateSubstrate0.7841
CYP450 1A2 substrateNon-inhibitor0.9387
CYP450 2C9 inhibitorNon-inhibitor0.6617
CYP450 2D6 inhibitorNon-inhibitor0.7222
CYP450 2C19 inhibitorNon-inhibitor0.5832
CYP450 3A4 inhibitorInhibitor0.5239
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9092
Ames testNon AMES toxic0.8106
CarcinogenicityNon-carcinogens0.8829
BiodegradationNot ready biodegradable0.9914
Rat acute toxicity2.4752 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9206
hERG inhibition (predictor II)Inhibitor0.6605
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0200139000-b07a5fd396206a0fd0bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0001069000-b732867451e597283160
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-1624097000-c6aeb0faf3ba4ddc2d7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3308349000-ae5c6141334b7a25f7de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1502095000-f725738d32d06bbfc17f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-0149332000-5eb77bc3f3ffebd6eda0
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52